Information card for entry 7116456

Structure parameters

• Formula: C26 H27 N3 O8
• Calculated formula: C26 H27 N3 O8
• SMILES: [C@H]1([C@]([C@@H]([C@H]([C@H]([C@H]1c1ccccc1)N(=O)=O)c1ccccc1)C(=O)OCC)(C)O)c1onc(C)c1N(=O)=O
• Title of publication: Organocatalytic one-pot 1,4-/1,6-/1,2-addition sequence for the stereocontrolled formation of six consecutive stereocenters
• Authors of publication: Pankaj Chauhan; Suruchi Mahajan; Gerhard Raabe; Dieter Enders
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 2270
• a: 10.6406 ± 0.0004 Å
• b: 11.0802 ± 0.0005 Å
• c: 21.8683 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2578.27 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.028
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for all reflections: 0.03
• Weighted residual factors for all reflections included in the refinement: 0.03
• Goodness-of-fit parameter for all reflections: 1.004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No